(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 200625
• Molecular Formular: C27H24O5
• Molecular Mass: 428.47646
• Monoisotopic Mass: 428.16237387
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C27H24O5/c1-17(2)19-6-4-18(5-7-19)14-26-27(29)23-13-12-22(15-25(23)32-26)31-16-24(28)20-8-10-21(30-3)11-9-20/h4-15,17H,16H2,1-3H3/b26-14-
• InChIKey: QHFORRWSJISXHY-WGARJPEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164256535
• PubChem CID: 1758390

CALCULATED PROPERTIES

• Acid pKa: 16.85147
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3641634
• LogD (pH = 7.4): 5.3641634
• Log P: 5.3641634
• Molar Refractivity: 124.0652 cm^3
• Polarizability: 47.236298 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds